PC-Compounds ::= { { id { id cid 56135271 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 16, 19, 15, 18, 20, 9, 10, 12, 11, 15, 37, 8, 9, 11, 28, 10, 29, 30, 31, 32, 33, 34, 35, 36, 13, 14, 16, 38, 17, 39, 18, 19, 19, 40, 41, 42, 22, 23, 24, 25, 26, 25, 43, 26, 44, 27, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 28, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 59954, 10, -4 }, { 51819, 10, -4 }, { 3732, 10, -3 }, { 44131, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 45411, 10, -4 }, { 2923, 10, -3 }, { 48198, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 50009, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45942, 10, -4 }, { 3732, 10, -3 }, { 47752, 10, -4 }, { 39617, 10, -4 }, { 5363, 10, -3 }, { 37807, 10, -4 }, { 3555, 10, -3 }, { 49562, 10, -4 }, { 33739, 10, -4 }, { 41428, 10, -4 }, { 48444, 10, -4 }, { 32969, 10, -4 }, { 26256, 10, -4 }, { 48511, 10, -4 }, { 51075, 10, -4 }, { 23566, 10, -4 }, { 2613, 10, -3 }, { 52505, 10, -4 }, { 53338, 10, -4 }, { 37965, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 41635, 10, -4 }, { 40801, 10, -4 }, { 59796, 10, -4 }, { 34162, 10, -4 }, { 31243, 10, -4 }, { 3041, 10, -3 }, { 53207, 10, -4 }, { 27573, 10, -4 }, { 46444, 10, -4 }, { 45072, 10, -4 }, { 36412, 10, -4 } }, y { { -61281, 10, -4 }, { -71281, 10, -4 }, { 8378, 10, -4 }, { 26649, 10, -4 }, { -31281, 10, -4 }, { 1333, 10, -4 }, { -15892, 10, -4 }, { -15892, 10, -4 }, { -25403, 10, -4 }, { -25403, 10, -4 }, { -7802, 10, -4 }, { -41281, 10, -4 }, { -46281, 10, -4 }, { -46281, 10, -4 }, { 9423, 10, -4 }, { -56281, 10, -4 }, { -56281, 10, -4 }, { 18559, 10, -4 }, { -61281, 10, -4 }, { 35784, 10, -4 }, { 54055, 10, -4 }, { 43874, 10, -4 }, { 3683, 10, -3 }, { 63191, 10, -4 }, { 5301, 10, -3 }, { 45965, 10, -4 }, { 71281, 10, -4 }, { -16862, 10, -4 }, { -9726, 10, -4 }, { -14603, 10, -4 }, { -30772, 10, -4 }, { -22881, 10, -4 }, { -22881, 10, -4 }, { -30772, 10, -4 }, { -12262, 10, -4 }, { -4335, 10, -4 }, { 1981, 10, -4 }, { -43181, 10, -4 }, { -43181, 10, -4 }, { -59381, 10, -4 }, { 23019, 10, -4 }, { 15092, 10, -4 }, { 43226, 10, -4 }, { 31814, 10, -4 }, { 67651, 10, -4 }, { 59724, 10, -4 }, { 58026, 10, -4 }, { 46613, 10, -4 }, { 67637, 10, -4 }, { 76297, 10, -4 }, { 74925, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 12, 12, 13, 14, 16, 17, 20, 20, 21, 21, 22, 23 }, aid2 { 11, 13, 14, 16, 17, 19, 19, 22, 23, 25, 26, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 471, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B31800000000000000000000000000001600000003060 00000000000000014000001F00100000000D0CE1980E32C683C004008802255250028208002122 000888804E6C880E2622C4F19F873828E4D611D8E80790C0800E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-eth ylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[1-(3,4-difluorophenyl)-3-pyrrolidinyl]methyl]-2-(4-eth ylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2 -(4-ethylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-eth ylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[1-[3,4-bis(fluoranyl)phenyl]pyrrolidin-3-yl]methyl]-2- (4-ethylphenoxy)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-eth ylphenoxy)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H24F2N2O2/c1-2-15-3-6-18(7-4-15)27-14-21(26)24 -12-16-9-10-25(13-16)17-5-8-19(22)20(23)11-17/h3-8,11,16H,2,9-10,12-14H2,1H3,( H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LWSJSQFDZUJIAW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.18058434" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24F2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)OCC(=O)NCC2CCN(C2)C3=CC(=C(C=C3)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)OCC(=O)NCC2CCN(C2)C3=CC(=C(C=C3)F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 416, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.18058434" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }